3-(2-chloro-6-methylphenyl)-7-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

C30H30ClFN8O2 — CID 146185794

IUPAC3-(2-chloro-6-methylphenyl)-7-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4F)nc32)nc1
InChIInChI=1S/C30H30ClFN8O2/c1-19-5-4-6-23(31)27(19)39-18-20-16-34-29(36-28(20)40(30(39)41)26-10-8-22(42-3)17-33-26)35-25-9-7-21(15-24(25)32)38-13-11-37(2)12-14-38/h4-10,15-17H,11-14,18H2,1-3H3,(H,34,35,36)
InChIKeyPYJQESOZGMWHNJ-UHFFFAOYSA-N
MW589.08 g/mol
LogP5.75
Rot. Bonds6

About 3-(2-chloro-6-methylphenyl)-7-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(2-chloro-6-methylphenyl)-7-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 146185794) has the molecular formula C30H30ClFN8O2 and a molecular weight of 589.08 g/mol. Its IUPAC name is 3-(2-chloro-6-methylphenyl)-7-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(2-chloro-6-methylphenyl)-7-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID146185794
Molecular FormulaC30H30ClFN8O2
Molecular Weight589.08 g/mol
Exact Mass588.22
IUPAC Name3-(2-chloro-6-methylphenyl)-7-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4F)nc32)nc1
InChIInChI=1S/C30H30ClFN8O2/c1-19-5-4-6-23(31)27(19)39-18-20-16-34-29(36-28(20)40(30(39)41)26-10-8-22(42-3)17-33-26)35-25-9-7-21(15-24(25)32)38-13-11-37(2)12-14-38/h4-10,15-17H,11-14,18H2,1-3H3,(H,34,35,36)
InChIKeyPYJQESOZGMWHNJ-UHFFFAOYSA-N
XLogP5.75
TPSA89.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.08
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methylphenyl)-7-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(2-chloro-6-methylphenyl)-7-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 146185794) is 3-(2-chloro-6-methylphenyl)-7-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-(2-chloro-6-methylphenyl)-7-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(2-chloro-6-methylphenyl)-7-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4F)nc32)nc1.
What is the InChIKey of 3-(2-chloro-6-methylphenyl)-7-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is PYJQESOZGMWHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN8O2/c1-19-5-4-6-23(31)27(19)39-18-20-16-34-29(36-28(20)40(30(39)41)26-10-8-22(42-3)17-33-26)35-25-9-7-21(15-24(25)32)38-13-11-37(2)12-14-38/h4-10,15-17H,11-14,18H2,1-3H3,(H,34,35,36).
What are the key properties of 3-(2-chloro-6-methylphenyl)-7-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(2-chloro-6-methylphenyl)-7-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 589.08 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-methylphenyl)-7-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 146185794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).